methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C18H20N2O3S — CID 3696897

IUPACmethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1
InChIInChI=1S/C18H20N2O3S/c1-4-12-5-7-13(8-6-12)16-15(17(22)23-3)11(2)19-18-20(16)14(21)9-10-24-18/h5-8,16H,4,9-10H2,1-3H3
InChIKeyWZOBGDYNCRAPBV-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.07
Rot. Bonds3

About methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3696897) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3696897
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1
InChIInChI=1S/C18H20N2O3S/c1-4-12-5-7-13(8-6-12)16-15(17(22)23-3)11(2)19-18-20(16)14(21)9-10-24-18/h5-8,16H,4,9-10H2,1-3H3
InChIKeyWZOBGDYNCRAPBV-UHFFFAOYSA-N
XLogP3.07
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3696897) is methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1.
What is the InChIKey of methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is WZOBGDYNCRAPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-4-12-5-7-13(8-6-12)16-15(17(22)23-3)11(2)19-18-20(16)14(21)9-10-24-18/h5-8,16H,4,9-10H2,1-3H3.
What are the key properties of methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3696897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).